3OWN

Potent macrocyclic renin inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-30
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 3
Unit cell lengths	141.827, 141.827, 141.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.890 - 2.000
R-factor	0.2187
Rwork	0.217
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.833
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.913	70.913	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.137	0.082	0.531
Total number of observations		10864	51018
Number of reflections	64051
<I/σ(I)>	8	6.7	1.4
Completeness [%]	99.7	93.6	100
Redundancy	5.5	5.4	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		299	vapor diffusion, temperature 299K